
 CID 10993392

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.1575   -0.8887   -0.3532 C   0  0  0  0  0
    2.4593   -1.6810   -0.3670 C   0  0  0  0  0
    3.5186   -0.8803   -1.0098 N   0  0  0  0  0
    3.2683   -0.7629   -2.0362 H   0  0  0  0  0
    4.3877   -1.4161   -1.1150 H   0  0  0  0  0
    3.7690    0.4489   -0.4299 C   0  0  0  0  0
    2.4813    1.2494   -0.4127 C   0  0  0  0  0
    1.3087    0.5211    0.2669 C   0  0  0  0  0
    1.3889    0.5120    1.7826 C   0  0  0  0  0
    1.3897    1.5405    2.6480 C   0  0  0  0  0
    1.3690    0.8714    3.9579 C   0  0  0  0  0
    1.1910    1.4097    5.0344 O   0  0  0  0  0
    1.5724   -0.4636    3.7488 N   0  0  0  0  0
    1.4403   -0.7489    2.3764 O   0  0  0  0  0
    1.3308    3.0491    2.5994 C   0  0  0  0  0
    2.6936    3.7252    2.8744 C   0  0  0  0  0
    3.8725    2.9975    3.1314 C   0  0  0  0  0
    5.0723    3.6436    3.4452 C   0  0  0  0  0
    5.1259    5.0317    3.4959 C   0  0  0  0  0
    3.9756    5.7751    3.2530 C   0  0  0  0  0
    2.7692    5.1291    2.9659 C   0  0  0  0  0
    0.5413    3.5740    1.3878 C   0  0  0  0  0
   -0.8431    3.3182    1.3237 C   0  0  0  0  0
   -1.5985    3.7099    0.2162 C   0  0  0  0  0
   -0.9900    4.3793   -0.8413 C   0  0  0  0  0
    0.3700    4.6674   -0.7871 C   0  0  0  0  0
    1.1281    4.2710    0.3175 C   0  0  0  0  0
    3.2655   -0.9042   -4.0597 Br  0  0  0  0  0
    0.8022   -0.7761   -1.3860 H   0  0  0  0  0
    0.3814   -1.4638    0.1666 H   0  0  0  0  0
    2.3555   -2.6064   -0.9412 H   0  0  0  0  0
    2.8152   -1.9352    0.6354 H   0  0  0  0  0
    4.1726    0.3013    0.5767 H   0  0  0  0  0
    4.5281    0.9398   -1.0470 H   0  0  0  0  0
    2.6966    2.2024    0.0695 H   0  0  0  0  0
    2.1891    1.4855   -1.4447 H   0  0  0  0  0
    0.3845    1.0545    0.0119 H   0  0  0  0  0
    1.2563   -1.1394    4.4314 H   0  0  0  0  0
    0.7199    3.3642    3.4614 H   0  0  0  0  0
    3.8857    1.9118    3.1297 H   0  0  0  0  0
    5.9622    3.0595    3.6679 H   0  0  0  0  0
    6.0586    5.5330    3.7412 H   0  0  0  0  0
    4.0117    6.8606    3.3013 H   0  0  0  0  0
    1.8804    5.7390    2.8096 H   0  0  0  0  0
   -1.3429    2.7915    2.1351 H   0  0  0  0  0
   -2.6618    3.4870    0.1758 H   0  0  0  0  0
   -1.5748    4.6782   -1.7077 H   0  0  0  0  0
    0.8458    5.1953   -1.6106 H   0  0  0  0  0
    2.1906    4.5053    0.3127 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  CHG  2   3   1  28  -1
M  END

>  <Chemical Name>
CID 10993392

>  <PubChem CID>
10993392

>  <Formula>
C21H23BrN2O2

>  <Molecular Weight>
415.331000

>  <IUPAC Name>
4-benzhydryl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C[NH2+]CCC1C2=C(C(=O)NO2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

>  <Isomeric SMILES>
C1C[NH2+]CCC1C2=C(C(=O)NO2)C(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

>  <InChI Std. ID>
InChI=1S/C21H22N2O2.BrH/c24-21-19(20(25-23-21)17-11-13-22-14-12-17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-10,17-18,22H,11-14H2,(H,23,24);1H

>  <InChI Key>
GYJSEXYUCMBMQV-UHFFFAOYSA-N

